(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C15H19N5 — CID 92565932

IUPAC(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3ccncc3)C[C@H]1CC2
InChIInChI=1S/C15H19N5/c1-11-17-18-15-3-2-13-9-19(10-14(13)20(11)15)8-12-4-6-16-7-5-12/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyAKWKCBCZOMLEQD-KGLIPLIRSA-N
MW269.35 g/mol
LogP1.60
Rot. Bonds2

About (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92565932) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92565932
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1nnc2n1[C@H]1CN(Cc3ccncc3)C[C@H]1CC2
InChIInChI=1S/C15H19N5/c1-11-17-18-15-3-2-13-9-19(10-14(13)20(11)15)8-12-4-6-16-7-5-12/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyAKWKCBCZOMLEQD-KGLIPLIRSA-N
XLogP1.60
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92560886
(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565931
(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92596041
(2R,6R)-4-(cyclohexylmethyl)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565924
(2R,6R)-12-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92570708
(2R,6R)-4-[(3S)-3-phenylbutyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92581864
(3R,4R)-1-(pyridin-4-ylmethyl)pyrrolidine-3,4-diol
CID 143992061
(3S)-1-(pyridin-4-ylmethyl)pyrrolidin-3-amine
CID 39225703
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97460252
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 125118012
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458131
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92565932) is (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1nnc2n1[C@H]1CN(Cc3ccncc3)C[C@H]1CC2.
What is the InChIKey of (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is AKWKCBCZOMLEQD-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N5/c1-11-17-18-15-3-2-13-9-19(10-14(13)20(11)15)8-12-4-6-16-7-5-12/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 269.35 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92565932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).